ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide

C19H42N2OS — CID 144831522

IUPACethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide
SMILESC=C(C)CCCCC1SC[C@@H](NC)[C@H]1NC=O.CC.CC.CC
InChIInChI=1S/C13H24N2OS.3C2H6/c1-10(2)6-4-5-7-12-13(15-9-16)11(14-3)8-17-12;3*1-2/h9,11-14H,1,4-8H2,2-3H3,(H,15,16);3*1-2H3/t11-,12?,13-;;;/m1.../s1
InChIKeyFRSRRVIGNJXWSK-RAQZMADXSA-N
MW346.63 g/mol
LogP5.02
Rot. Bonds8

About ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide

ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide (PubChem CID 144831522) has the molecular formula C19H42N2OS and a molecular weight of 346.63 g/mol. Its IUPAC name is ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide.

Molecular Properties

Compound Nameethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide
PubChem CID144831522
Molecular FormulaC19H42N2OS
Molecular Weight346.63 g/mol
Exact Mass346.30
IUPAC Nameethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide
SMILESC=C(C)CCCCC1SC[C@@H](NC)[C@H]1NC=O.CC.CC.CC
InChIInChI=1S/C13H24N2OS.3C2H6/c1-10(2)6-4-5-7-12-13(15-9-16)11(14-3)8-17-12;3*1-2/h9,11-14H,1,4-8H2,2-3H3,(H,15,16);3*1-2H3/t11-,12?,13-;;;/m1.../s1
InChIKeyFRSRRVIGNJXWSK-RAQZMADXSA-N
XLogP5.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropanoylamino)-6-[5-[3-formamido-4-(methylamino)thiolan-2-yl]pentanoylamino]hexanoic acid
CID 178035152
methyl 5-(4-amino-3-formamidothiolan-2-yl)pentanoate
CID 146764067
3-[2-[5-[2-[6-[4-(ethenylamino)-3-(methylamino)thiolan-2-yl]hex-1-en-2-ylamino]ethoxy]pentoxy]ethoxy]propanal
CID 155747024
5-[(2S,3S,4R)-3-amino-4-formamidothiolan-2-yl]pentanoic acid
CID 88940226
N-butyl-5-[3-propan-2-yl-4-(prop-1-en-2-ylamino)thiolan-2-yl]pentanamide;ethane
CID 143927444
5-[(2R,3R,4R)-3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoic acid
CID 11891190
5-(3-acetamido-4-methylthiolan-2-yl)pentanoic acid
CID 90446603
5-[(4R)-4-formamidothiolan-2-yl]-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 129027493
2,14-dimethylpentadeca-1,14-diene
CID 123962057
2,7-dimethylocta-1,7-diene;hydron
CID 174323451
propyl 5-[3,4-bis(methoxycarbonylamino)thiolan-2-yl]pentanoate
CID 648351
2,20-dimethylhenicosa-1,20-diene;ethane;propane
CID 156639867

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide?
The IUPAC name of ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide (CID 144831522) is ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide.
What is the SMILES notation for ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide?
The canonical SMILES for ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide is C=C(C)CCCCC1SC[C@@H](NC)[C@H]1NC=O.CC.CC.CC.
What is the InChIKey of ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide?
The InChIKey is FRSRRVIGNJXWSK-RAQZMADXSA-N. The full InChI is InChI=1S/C13H24N2OS.3C2H6/c1-10(2)6-4-5-7-12-13(15-9-16)11(14-3)8-17-12;3*1-2/h9,11-14H,1,4-8H2,2-3H3,(H,15,16);3*1-2H3/t11-,12?,13-;;;/m1.../s1.
What are the key properties of ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide?
ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide has a molecular weight of 346.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3R,4S)-4-(methylamino)-2-(5-methylhex-5-enyl)thiolan-3-yl]formamide is sourced from PubChem (CID 144831522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).