(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol

C16H32O3S2 — CID 134350721

IUPAC(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol
SMILESCCSC(SCC)[C@@H](CC(C)C)[C@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H32O3S2/c1-7-20-15(21-8-2)12(9-11(3)4)14(17)13-10-18-16(5,6)19-13/h11-15,17H,7-10H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyNNKBRBMHCOEREO-IHRRRGAJSA-N
MW336.56 g/mol
LogP3.99
Rot. Bonds9

About (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol

(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol (PubChem CID 134350721) has the molecular formula C16H32O3S2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol
PubChem CID134350721
Molecular FormulaC16H32O3S2
Molecular Weight336.56 g/mol
Exact Mass336.18
IUPAC Name(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol
SMILESCCSC(SCC)[C@@H](CC(C)C)[C@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H32O3S2/c1-7-20-15(21-8-2)12(9-11(3)4)14(17)13-10-18-16(5,6)19-13/h11-15,17H,7-10H2,1-6H3/t12-,13-,14-/m0/s1
InChIKeyNNKBRBMHCOEREO-IHRRRGAJSA-N
XLogP3.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol?
The IUPAC name of (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol (CID 134350721) is (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol.
What is the SMILES notation for (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol?
The canonical SMILES for (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol is CCSC(SCC)[C@@H](CC(C)C)[C@H](O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol?
The InChIKey is NNKBRBMHCOEREO-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H32O3S2/c1-7-20-15(21-8-2)12(9-11(3)4)14(17)13-10-18-16(5,6)19-13/h11-15,17H,7-10H2,1-6H3/t12-,13-,14-/m0/s1.
What are the key properties of (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol?
(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol has a molecular weight of 336.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol is sourced from PubChem (CID 134350721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).