3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol

C13H29NOS — CID 115722535

IUPAC3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol
SMILESCCC(C)CC(CC)NC(C)C(CO)SC
InChIInChI=1S/C13H29NOS/c1-6-10(3)8-12(7-2)14-11(4)13(9-15)16-5/h10-15H,6-9H2,1-5H3
InChIKeyFAHFHPBQSUDWKW-UHFFFAOYSA-N
MW247.45 g/mol
LogP2.90
Rot. Bonds9

About 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol

3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol (PubChem CID 115722535) has the molecular formula C13H29NOS and a molecular weight of 247.45 g/mol. Its IUPAC name is 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol
PubChem CID115722535
Molecular FormulaC13H29NOS
Molecular Weight247.45 g/mol
Exact Mass247.20
IUPAC Name3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol
SMILESCCC(C)CC(CC)NC(C)C(CO)SC
InChIInChI=1S/C13H29NOS/c1-6-10(3)8-12(7-2)14-11(4)13(9-15)16-5/h10-15H,6-9H2,1-5H3
InChIKeyFAHFHPBQSUDWKW-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methylsulfanyl-3-[[4-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
CID 104844747
2-Methylsulfanyl-3-[[2-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
CID 114151784
2-Methylsulfanyl-3-[[3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
CID 121523404
(2S,3S)-2-methylsulfanyl-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
CID 124573070
(2S,3S)-2-methylsulfanyl-3-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
CID 124670822
(2S,3S)-2-methylsulfanyl-3-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
CID 124829846
(2S,3S)-2-methylsulfanyl-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]butan-1-ol
CID 124829847
6-(2,2-Dimethylpropylamino)-2-[2-(trimethyl-lambda4-sulfanyl)ethyl]hexan-1-ol
CID 123977544
(2R,3S)-2-methylsulfanyl-1-(propan-2-ylamino)hexan-3-ol
CID 10965649
2-[[4-(Methylamino)cyclohexyl]methylsulfanyl]ethanol
CID 20760599
4-Methyl-2-(3-methylsulfanylpropylamino)pentan-1-ol
CID 61247429
2-[2-(Ethylamino)-5-methylcyclohexyl]sulfanylethanol
CID 64613997

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol (CID 115722535) is 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol is CCC(C)CC(CC)NC(C)C(CO)SC.
What is the InChIKey of 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol?
The InChIKey is FAHFHPBQSUDWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NOS/c1-6-10(3)8-12(7-2)14-11(4)13(9-15)16-5/h10-15H,6-9H2,1-5H3.
What are the key properties of 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol?
3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol has a molecular weight of 247.45 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115722535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).