(3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide

C16H32O4S3 — CID 657958

IUPAC(3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide
SMILESCCCCCCS(=O)[C@H]1CS(=O)(=O)C[C@@H]1S(=O)CCCCCC
InChIInChI=1S/C16H32O4S3/c1-3-5-7-9-11-21(17)15-13-23(19,20)14-16(15)22(18)12-10-8-6-4-2/h15-16H,3-14H2,1-2H3/t15-,16-,21?,22?/m0/s1
InChIKeyXLALDRNIXLZYLY-TUKZGULFSA-N
MW384.63 g/mol
LogP2.81
Rot. Bonds12

About (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide

(3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide (PubChem CID 657958) has the molecular formula C16H32O4S3 and a molecular weight of 384.63 g/mol. Its IUPAC name is (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide
PubChem CID657958
Molecular FormulaC16H32O4S3
Molecular Weight384.63 g/mol
Exact Mass384.15
IUPAC Name(3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide
SMILESCCCCCCS(=O)[C@H]1CS(=O)(=O)C[C@@H]1S(=O)CCCCCC
InChIInChI=1S/C16H32O4S3/c1-3-5-7-9-11-21(17)15-13-23(19,20)14-16(15)22(18)12-10-8-6-4-2/h15-16H,3-14H2,1-2H3/t15-,16-,21?,22?/m0/s1
InChIKeyXLALDRNIXLZYLY-TUKZGULFSA-N
XLogP2.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide?
The IUPAC name of (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide (CID 657958) is (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide.
What is the SMILES notation for (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide?
The canonical SMILES for (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide is CCCCCCS(=O)[C@H]1CS(=O)(=O)C[C@@H]1S(=O)CCCCCC.
What is the InChIKey of (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide?
The InChIKey is XLALDRNIXLZYLY-TUKZGULFSA-N. The full InChI is InChI=1S/C16H32O4S3/c1-3-5-7-9-11-21(17)15-13-23(19,20)14-16(15)22(18)12-10-8-6-4-2/h15-16H,3-14H2,1-2H3/t15-,16-,21?,22?/m0/s1.
What are the key properties of (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide?
(3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide has a molecular weight of 384.63 g/mol, XLogP of 2.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-bis(hexylsulfinyl)thiolane 1,1-dioxide is sourced from PubChem (CID 657958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).