2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine

C14H29NS — CID 90760335

IUPAC2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine
SMILESC=C(CC)SC(CN)C(C)CCCCCC
InChIInChI=1S/C14H29NS/c1-5-7-8-9-10-12(3)14(11-15)16-13(4)6-2/h12,14H,4-11,15H2,1-3H3
InChIKeyOQAKMRTUPQJMHI-UHFFFAOYSA-N
MW243.46 g/mol
LogP4.58
Rot. Bonds10

About 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine

2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine (PubChem CID 90760335) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine.

Molecular Properties

Compound Name2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine
PubChem CID90760335
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine
SMILESC=C(CC)SC(CN)C(C)CCCCCC
InChIInChI=1S/C14H29NS/c1-5-7-8-9-10-12(3)14(11-15)16-13(4)6-2/h12,14H,4-11,15H2,1-3H3
InChIKeyOQAKMRTUPQJMHI-UHFFFAOYSA-N
XLogP4.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6-methyl-4,5-dimethylidene-1-methylsulfanyloctan-3-amine
CID 88555257
(3S)-6,6,8-trimethyl-4-methylidene-1-methylsulfanylnonan-3-amine
CID 88882494
2-(1-Ethylsulfanylethenyl)-4-methylpentan-1-amine
CID 89339852
(3S)-6-methyl-4-methylidene-1-methylsulfanyloctan-3-amine
CID 89353302
(1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine
CID 121264960
2-(2-decyl-3H-thiophen-2-yl)ethanamine
CID 122657118
2-(5-Methylidene-2-pent-1-en-2-yloctyl)sulfanylethanamine
CID 126605275
5,6-Dimethyl-2-methylidene-4-methylsulfanylheptan-1-amine
CID 137505286
3-[(2S)-3-propan-2-yl-2H-thiet-2-yl]butan-1-amine
CID 174023726
1-(2-Methylthiolan-2-yl)hex-5-en-1-amine
CID 105153093
1-(Thian-4-yl)hept-6-en-2-amine
CID 105153095
1-(Thiolan-3-yl)hex-5-en-1-amine
CID 105153201

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine?
The IUPAC name of 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine (CID 90760335) is 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine.
What is the SMILES notation for 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine?
The canonical SMILES for 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine is C=C(CC)SC(CN)C(C)CCCCCC.
What is the InChIKey of 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine?
The InChIKey is OQAKMRTUPQJMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-5-7-8-9-10-12(3)14(11-15)16-13(4)6-2/h12,14H,4-11,15H2,1-3H3.
What are the key properties of 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine?
2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine has a molecular weight of 243.46 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-ylsulfanyl-3-methylnonan-1-amine is sourced from PubChem (CID 90760335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).