4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol

C14H28O3S — CID 123203403

IUPAC4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol
SMILESCCCCSCC1CCC(CC)C(O)C(O)C1O
InChIInChI=1S/C14H28O3S/c1-3-5-8-18-9-11-7-6-10(4-2)12(15)14(17)13(11)16/h10-17H,3-9H2,1-2H3
InChIKeyQKQQGEJZDIETPY-UHFFFAOYSA-N
MW276.44 g/mol
LogP2.04
Rot. Bonds6

About 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol

4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol (PubChem CID 123203403) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol.

Molecular Properties

Compound Name4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol
PubChem CID123203403
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol
SMILESCCCCSCC1CCC(CC)C(O)C(O)C1O
InChIInChI=1S/C14H28O3S/c1-3-5-8-18-9-11-7-6-10(4-2)12(15)14(17)13(11)16/h10-17H,3-9H2,1-2H3
InChIKeyQKQQGEJZDIETPY-UHFFFAOYSA-N
XLogP2.04
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
CID 11197176
(2R,3R)-6-cyclohexyl-1-propan-2-ylsulfanylhexane-2,3-diol
CID 18642363
3-[2-(1-Hydroxyethyl)octylsulfanylmethyl]nonan-2-ol
CID 21904001
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol
CID 53839407
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-nonan-5-ylthiane-3,4,5-triol
CID 57323128
2-Ethylsulfanyl-3,7,11,15-tetramethylhexadecane-1,3-diol
CID 59671971
4-Ethylsulfanyl-7-(hydroxymethyl)cycloheptane-1,2,3-triol
CID 71215857
3-[2-(1-Hydroxyethyl)dodecylsulfanylmethyl]tridecan-2-ol
CID 88092594
(3S,6R)-4-(hydroxymethyl)-6-methoxy-2-methyl-8-methylsulfanyloctane-3,5-diol
CID 89234744
9-(3,9-Dihydroxy-4-methyl-6-propylnonan-2-yl)sulfanyl-5,7-dimethyldecane-1,2,8-triol
CID 89325287
(3R,4S,6S)-7-methyl-1-propan-2-ylsulfanyloctane-3,4,5,6-tetrol
CID 89370054
3-[1-[3-(Hydroxymethyl)cyclopentyl]propylsulfanyl]propane-1,2-diol
CID 122591897

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol?
The IUPAC name of 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol (CID 123203403) is 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol.
What is the SMILES notation for 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol?
The canonical SMILES for 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol is CCCCSCC1CCC(CC)C(O)C(O)C1O.
What is the InChIKey of 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol?
The InChIKey is QKQQGEJZDIETPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-3-5-8-18-9-11-7-6-10(4-2)12(15)14(17)13(11)16/h10-17H,3-9H2,1-2H3.
What are the key properties of 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol?
4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol has a molecular weight of 276.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylmethyl)-7-ethylcycloheptane-1,2,3-triol is sourced from PubChem (CID 123203403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).