(2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine

C10H17NO3S3 — CID 3050988

IUPAC(2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine
SMILESCc1ccsc1[C@@H](C)CNCCOS(=O)(O)=S
InChIInChI=1S/C10H17NO3S3/c1-8-3-6-16-10(8)9(2)7-11-4-5-14-17(12,13)15/h3,6,9,11H,4-5,7H2,1-2H3,(H,12,13,15)/t9-/m0/s1
InChIKeyDQEOGSAYUAGDMU-VIFPVBQESA-N
MW295.45 g/mol
LogP1.90
Rot. Bonds7

About (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine

(2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine (PubChem CID 3050988) has the molecular formula C10H17NO3S3 and a molecular weight of 295.45 g/mol. Its IUPAC name is (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name(2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine
PubChem CID3050988
Molecular FormulaC10H17NO3S3
Molecular Weight295.45 g/mol
Exact Mass295.04
IUPAC Name(2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine
SMILESCc1ccsc1[C@@H](C)CNCCOS(=O)(O)=S
InChIInChI=1S/C10H17NO3S3/c1-8-3-6-16-10(8)9(2)7-11-4-5-14-17(12,13)15/h3,6,9,11H,4-5,7H2,1-2H3,(H,12,13,15)/t9-/m0/s1
InChIKeyDQEOGSAYUAGDMU-VIFPVBQESA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-{[(3-methylthiophen-2-YL)methyl]amino}propan-1-OL
CID 834041
N-(1-methoxypropan-2-yl)-2-thiophen-2-ylpropan-1-amine
CID 75495456
2-[2-(Ethylamino)-2-methyl-1-sulfosulfanylpropyl]thiophene
CID 301055
1-[(3-Methyl-thiophen-2-ylmethyl)-amino]-propan-2-ol
CID 2772081
1-[(3-Methyl-thiophen-2-ylmethyl)-amino]-propan-2-OL hydrochloride
CID 17308996
N-(2-methoxyethyl)-2-thiophen-2-ylethanamine
CID 28582432
1-methoxy-N-[(3-methylthiophen-2-yl)methyl]propan-2-amine
CID 43177898
2-[2-(3-Ethenylthiophen-2-yl)ethylamino]acetic acid
CID 53702794
(2-Methoxyethyl)[1-(3-methylthiophen-2-yl)ethyl]amine
CID 63992989
(2R)-N-ethyl-2-(2-propylthiophen-3-yl)propan-1-amine
CID 68334718
4-(2-Thiophen-2-ylpropylamino)butane-2-sulfonic acid
CID 87095468
3-(2-Thiophen-2-ylpropylamino)propane-1-sulfonic acid
CID 87816922

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine?
The IUPAC name of (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine (CID 3050988) is (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine.
What is the SMILES notation for (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine?
The canonical SMILES for (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine is Cc1ccsc1[C@@H](C)CNCCOS(=O)(O)=S.
What is the InChIKey of (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine?
The InChIKey is DQEOGSAYUAGDMU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO3S3/c1-8-3-6-16-10(8)9(2)7-11-4-5-14-17(12,13)15/h3,6,9,11H,4-5,7H2,1-2H3,(H,12,13,15)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine?
(2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylthiophen-2-yl)propan-1-amine is sourced from PubChem (CID 3050988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).